2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H17F3N4O3S — CID 46395883

IUPAC2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2[nH]c3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc3c2cc1OC
InChIInChI=1S/C21H17F3N4O3S/c1-30-15-7-11-14(8-16(15)31-2)28-19-18(11)25-10-26-20(19)32-9-17(29)27-13-6-4-3-5-12(13)21(22,23)24/h3-8,10,28H,9H2,1-2H3,(H,27,29)
InChIKeyHBQREUUYEHFAQH-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.88
Rot. Bonds6

About 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 46395883) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID46395883
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2[nH]c3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc3c2cc1OC
InChIInChI=1S/C21H17F3N4O3S/c1-30-15-7-11-14(8-16(15)31-2)28-19-18(11)25-10-26-20(19)32-9-17(29)27-13-6-4-3-5-12(13)21(22,23)24/h3-8,10,28H,9H2,1-2H3,(H,27,29)
InChIKeyHBQREUUYEHFAQH-UHFFFAOYSA-N
XLogP4.88
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 50840325
N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395708
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395934
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46395875
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16806752
N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395870
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 46395883) is 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc2[nH]c3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc3c2cc1OC.
What is the InChIKey of 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HBQREUUYEHFAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-30-15-7-11-14(8-16(15)31-2)28-19-18(11)25-10-26-20(19)32-9-17(29)27-13-6-4-3-5-12(13)21(22,23)24/h3-8,10,28H,9H2,1-2H3,(H,27,29).
What are the key properties of 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46395883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).